Experiment: 2RF0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Sodium malonate, 0.1M Bis-tris-propane pH 8.5, 20.0% PEG 3350, 10.0% Ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.87	34.27

Symmetry
Space Group	P 32 1 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2007-01-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.00234	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2	52.19	100	0.066	0.066	21.1	8.4	19798	19798

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.11	100		0.739	0.739	4	8.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entries 1OEB,1FMK	2	52.19	18749	18749	1013	99.92	0.19093	0.19093	0.1889	0.23014	RANDOM	40.878

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.86	0.43		0.86		-1.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.29
r_dihedral_angle_4_deg	21.537
r_dihedral_angle_3_deg	12.797
r_scangle_it	6.767
r_dihedral_angle_1_deg	6.075
r_scbond_it	5.108
r_mcangle_it	3.654
r_mcbond_it	2.855
r_angle_refined_deg	1.378
r_mcbond_other	0.909

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.29
r_dihedral_angle_4_deg	21.537
r_dihedral_angle_3_deg	12.797
r_scangle_it	6.767
r_dihedral_angle_1_deg	6.075
r_scbond_it	5.108
r_mcangle_it	3.654
r_mcbond_it	2.855
r_angle_refined_deg	1.378
r_mcbond_other	0.909
r_angle_other_deg	0.846
r_symmetry_vdw_other	0.272
r_nbd_other	0.204
r_nbtor_refined	0.19
r_nbd_refined	0.188
r_xyhbond_nbd_refined	0.139
r_nbtor_other	0.088
r_chiral_restr	0.079
r_symmetry_vdw_refined	0.079
r_symmetry_hbond_refined	0.016
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.001